2-butyl-6-fluoro-3H-isoindol-1-imine

C12H15FN2 — CID 63291865

IUPAC2-butyl-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCCC
InChIInChI=1S/C12H15FN2/c1-2-3-6-15-8-9-4-5-10(13)7-11(9)12(15)14/h4-5,7,14H,2-3,6,8H2,1H3/b14-12-
InChIKeyNQPBOWXUUMNKQR-OWBHPGMISA-N
MW206.26 g/mol
LogP2.77
Rot. Bonds3

About 2-butyl-6-fluoro-3H-isoindol-1-imine

2-butyl-6-fluoro-3H-isoindol-1-imine (PubChem CID 63291865) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-butyl-6-fluoro-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-butyl-6-fluoro-3H-isoindol-1-imine
PubChem CID63291865
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name2-butyl-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1/c2cc(F)ccc2CN1CCCC
InChIInChI=1S/C12H15FN2/c1-2-3-6-15-8-9-4-5-10(13)7-11(9)12(15)14/h4-5,7,14H,2-3,6,8H2,1H3/b14-12-
InChIKeyNQPBOWXUUMNKQR-OWBHPGMISA-N
XLogP2.77
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-fluoro-3H-isoindol-1-imine?
The IUPAC name of 2-butyl-6-fluoro-3H-isoindol-1-imine (CID 63291865) is 2-butyl-6-fluoro-3H-isoindol-1-imine.
What is the SMILES notation for 2-butyl-6-fluoro-3H-isoindol-1-imine?
The canonical SMILES for 2-butyl-6-fluoro-3H-isoindol-1-imine is [H]/N=C1/c2cc(F)ccc2CN1CCCC.
What is the InChIKey of 2-butyl-6-fluoro-3H-isoindol-1-imine?
The InChIKey is NQPBOWXUUMNKQR-OWBHPGMISA-N. The full InChI is InChI=1S/C12H15FN2/c1-2-3-6-15-8-9-4-5-10(13)7-11(9)12(15)14/h4-5,7,14H,2-3,6,8H2,1H3/b14-12-.
What are the key properties of 2-butyl-6-fluoro-3H-isoindol-1-imine?
2-butyl-6-fluoro-3H-isoindol-1-imine has a molecular weight of 206.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-fluoro-3H-isoindol-1-imine is sourced from PubChem (CID 63291865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).